Materials Data on Na3Mg2Mn4Be6Si9(SnO13)3 by Materials Project

Abstract

Na3Mg2Be6Mn4Si9(SnO13)3 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.73 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.75 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.73 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.54–1.74 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.73 Å. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.54–1.74 Å. There are five inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.13–2.19 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.16–2.19 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.15–2.20 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Mn–O bond distances ranging from 2.13–2.19 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two MgO6 octahedra, corners with two MnO6 octahedra, and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Sn–O bond distances ranging from 2.01–2.11 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three MnO6 octahedra, and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three MnO6 octahedra, and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SnO6 octahedra, corners with three MnO6 octahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two MnO6 octahedra, corners with two SnO6 octahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three MnO6 octahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Na1+, one Mg2+, one Sn+3.33+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing ONaMgSiSn